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	hartrees
Energy at 0K	-209.407997
Energy at 298.15K	-209.412598
HF Energy	-209.140191
Nuclear repulsion energy	151.232271

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3269	3142	1.02
2	A₁	3231	3105	0.51
3	A₁	1559	1498	2.51
4	A₁	1440	1384	23.73
5	A₁	1208	1161	3.75
6	A₁	1095	1053	40.65
7	A₁	1054	1013	0.44
8	A₁	881	847	10.50
9	A₂	920	885	0.00
10	A₂	842	809	0.00
11	A₂	501	481	0.00
12	B₁	855	821	0.23
13	B₁	719	691	68.59
14	B₁	545	524	20.43
15	B₂	3250	3123	4.79
16	B₂	3226	3100	11.69
17	B₂	1371	1318	35.91
18	B₂	1303	1252	0.01
19	B₂	1086	1043	10.19
20	B₂	955	918	0.22
21	B₂	718	690	0.60

Atom	y (Å)	z (Å)
N1	0.000	1.244
C2	1.062	0.423
C3	-1.062	0.423
C4	0.680	-0.981
C5	-0.680	-0.981
H6	2.067	0.816
H7	-2.067	0.816
H8	1.350	-1.824
H9	-1.350	-1.824

	N1	C2	C3	C4	C5	H6	H7	H8	H9
N1		1.3427	1.3427	2.3267	2.3267	2.1113	2.1113	3.3519	3.3519
C2	1.3427		2.1239	1.4543	2.2372	1.0794	3.1538	2.2648	3.2959
C3	1.3427	2.1239		2.2372	1.4543	3.1538	1.0794	3.2959	2.2648
C4	2.3267	1.4543	2.2372		1.3607	2.2693	3.2827	1.0766	2.1983
C5	2.3267	2.2372	1.4543	1.3607		3.2827	2.2693	2.1983	1.0766
H6	2.1113	1.0794	3.1538	2.2693	3.2827		4.1346	2.7350	4.3177
H7	2.1113	3.1538	1.0794	3.2827	2.2693	4.1346		4.3177	2.7350
H8	3.3519	2.2648	3.2959	1.0766	2.1983	2.7350	4.3177		2.6997
H9	3.3519	3.2959	2.2648	2.1983	1.0766	4.3177	2.7350	2.6997

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C4	112.518	N1	C2	H6	120.928
N1	C3	C5	112.518	N1	C3	H7	120.928
C2	N1	C3	104.540	C2	C4	C5	105.212
C2	C4	H8	126.335	C3	C5	C4	105.212
C3	C5	H9	126.335	C4	C2	H6	126.555
C4	C5	H9	128.453	C5	C3	H7	126.555
C5	C4	H8	128.453

All results from a given calculation for C₄H₄N (pyrrolide radical)

using model chemistry: B2PLYP/aug-cc-pVTZ

States and conformations

	Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
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Number	Element	Mulliken
1	N	-0.217
2	C	-0.549
3	C	-0.549
4	C	-0.375
5	C	-0.375
6	H	0.614
7	H	0.614
8	H	0.418
9	H	0.418

<r²>	82.051
(<r²>)^1/2	9.058

All results from a given calculation for C4H4N (pyrrolide radical)

using model chemistry: B2PLYP/aug-cc-pVTZ

States and conformations

All results from a given calculation for C₄H₄N (pyrrolide radical)